1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide

C31H34ClN3O — CID 58967885

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cn(CCCN2CCC(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C31H34ClN3O/c32-29-13-6-4-11-26(29)22-33-31(36)28-23-35(30-14-7-5-12-27(28)30)18-8-17-34-19-15-25(16-20-34)21-24-9-2-1-3-10-24/h1-7,9-14,23,25H,8,15-22H2,(H,33,36)
InChIKeyZKIBPGWHBQHHAP-UHFFFAOYSA-N
MW500.09 g/mol
LogP6.57
Rot. Bonds9

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide

1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide (PubChem CID 58967885) has the molecular formula C31H34ClN3O and a molecular weight of 500.09 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide
PubChem CID58967885
Molecular FormulaC31H34ClN3O
Molecular Weight500.09 g/mol
Exact Mass499.24
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cn(CCCN2CCC(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C31H34ClN3O/c32-29-13-6-4-11-26(29)22-33-31(36)28-23-35(30-14-7-5-12-27(28)30)18-8-17-34-19-15-25(16-20-34)21-24-9-2-1-3-10-24/h1-7,9-14,23,25H,8,15-22H2,(H,33,36)
InChIKeyZKIBPGWHBQHHAP-UHFFFAOYSA-N
XLogP6.57
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-[3-[3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
CID 58968430
1-[4-(4-benzylcyclohexylidene)butyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide
CID 143502800
1-[1-[4-(4-benzylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-benzylpiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone;ethyl 1-[2-(3-acetylindol-1-yl)ethyl]piperidine-4-carboxylate;ethyl 1-[3-[3-(2,2,2-trifluoroacetyl)indol-1-yl]propyl]piperidine-4-carboxylate
CID 157365600
1-benzyl-N-[2-(4-benzylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 10623524
1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide
CID 58968486
N-[(2S)-5-(4-benzylpiperidin-1-yl)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]-2-chlorobenzamide
CID 72547640
1-[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]propan-1-one
CID 58967722
1-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 10547563
N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
CID 58968132
1-(4-benzylpiperidin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173436
5-(4-benzylpiperidin-1-yl)-1-carbazol-9-ylpentan-1-one;hydrochloride
CID 122483259
2-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]acetic acid
CID 61493986

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide (CID 58967885) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide is O=C(NCc1ccccc1Cl)c1cn(CCCN2CCC(Cc3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide?
The InChIKey is ZKIBPGWHBQHHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O/c32-29-13-6-4-11-26(29)22-33-31(36)28-23-35(30-14-7-5-12-27(28)30)18-8-17-34-19-15-25(16-20-34)21-24-9-2-1-3-10-24/h1-7,9-14,23,25H,8,15-22H2,(H,33,36).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide?
1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide has a molecular weight of 500.09 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58967885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).